ChemSpider 2D Image | salicylaldimine | C7H7NO

salicylaldimine

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID10677934

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(Iminomethyl)phenol [ACD/IUPAC Name]
2-(Iminomethyl)phenol [German] [ACD/IUPAC Name]
2-(Iminométhyl)phénol [French] [ACD/IUPAC Name]
3117-61-1 [RN]
Phenol, 2-(iminomethyl)- [ACD/Index Name]
salicylaldehyde imine
salicylaldimine
MFCD24713465
salicylideneamine
salicylideneimine

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2238680 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 211.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 81.6±27.9 °C
Index of Refraction: 1.547
Molar Refractivity: 35.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.68
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 5.95
ACD/KOC (pH 7.4): 109.75
Polar Surface Area: 44 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 110.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00516  (Modified Grain method)
    Subcooled liquid VP: 0.00965 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9499
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10925 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.659E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -6.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8057
   Biowin2 (Non-Linear Model)     :   0.9000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4391
   Biowin6 (MITI Non-Linear Model):   0.5646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5682
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.29 Pa (0.00965 mm Hg)
  Log Koa (Koawin est  ): 7.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-006 
       Octanol/air (Koa) model:  2.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.42E-005 
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1851 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.1
      Log Koc:  2.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.742 (BCF = 5.525)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.465E+004  hours   (1444 days)
    Half-Life from Model Lake : 3.781E+005  hours   (1.575E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.234           6.08         1000       
   Water     27.5            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 559 hr

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